2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H17N3O2S — CID 17486418

IUPAC2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N3O2S/c24-15(13-10-21-14-7-3-1-5-11(13)14)9-17-22-19(25)18-12-6-2-4-8-16(12)26-20(18)23-17/h1,3,5,7,10,21H,2,4,6,8-9H2,(H,22,23,25)
InChIKeyGLXSFZOVNOMECW-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.77
Rot. Bonds3

About 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17486418) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17486418
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N3O2S/c24-15(13-10-21-14-7-3-1-5-11(13)14)9-17-22-19(25)18-12-6-2-4-8-16(12)26-20(18)23-17/h1,3,5,7,10,21H,2,4,6,8-9H2,(H,22,23,25)
InChIKeyGLXSFZOVNOMECW-UHFFFAOYSA-N
XLogP3.77
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17486418) is 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GLXSFZOVNOMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-15(13-10-21-14-7-3-1-5-11(13)14)9-17-22-19(25)18-12-6-2-4-8-16(12)26-20(18)23-17/h1,3,5,7,10,21H,2,4,6,8-9H2,(H,22,23,25).
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 363.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17486418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).